2-methanesulfonyl-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 69062
• Molecular Formular: C9H7F3O4S
• Molecular Mass: 268.2096896
• Monoisotopic Mass: 268.00171436
• SMILES: C(=O)(c1c(cc(cc1)C(F)(F)F)S(=O)(=O)C)O
• Canonical SMILES: OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F
• InChI: InChI=1S/C9H7F3O4S/c1-17(15,16)7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: OGYBDKOCZVSHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-methanesulfonyl-4-(trifluoromethyl)benzoic acid
• Synonyms: 2-(Methylsulfonyl)-4-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 142994-06-7
• MDL Number: MFCD09037774
• PubChem SID: 162034791
• PubChem CID: 18466533

CALCULATED PROPERTIES

• Acid pKa: 2.2679927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7059916
• LogD (pH = 7.4): -2.1697729
• Log P: 1.3489858
• Molar Refractivity: 53.2915 cm^3
• Polarizability: 20.167358 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%